2-(2H-1,3-benzodioxol-5-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 713050
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O4/c1-2-15-18-17(24-19-15)12-4-3-7-20(12)16(21)9-11-5-6-13-14(8-11)23-10-22-13/h5-6,8,12H,2-4,7,9-10H2,1H3/t12-/m0/s1
• InChIKey: JZCAZVJBCAVGIN-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-[(2S)-1-(1,3-benzodioxol-5-ylacetyl)pyrrolidin-2-yl]-3-ethyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4090512
• LogD (pH = 7.4): 2.4090512
• Log P: 2.4090512
• 摩尔折射率: 85.8414 cm^3
• 极化性: 32.697697 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.84
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4